[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate

C29H21ClN4O6 — CID 126233386

About [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate

[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate (PubChem CID 126233386) has the molecular formula C29H21ClN4O6 and a molecular weight of 556.96 g/mol. Its IUPAC name is [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
• PubChem CID: 126233386
• Molecular Formula: C29H21ClN4O6
• Molecular Weight: 556.96 g/mol
• Exact Mass: 556.11
• IUPAC Name: [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
• SMILES: Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(=O)c3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C29H21ClN4O6/c1-18-3-2-4-21(15-18)27(35)32-24-11-7-19(8-12-24)28(36)33-31-17-22-16-25(34(38)39)13-14-26(22)40-29(37)20-5-9-23(30)10-6-20/h2-17H,1H3,(H,32,35)(H,33,36)/b31-17+
• InChIKey: UBNVEFFJOJBUOW-KBVAKVRCSA-N
• XLogP: 5.79
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.96
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?

The IUPAC name of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate (CID 126233386) is [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate.

What is the SMILES notation for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?

The canonical SMILES for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate is Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(=O)c3ccc(Cl)cc3)cc2)c1.

What is the InChIKey of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?

The InChIKey is UBNVEFFJOJBUOW-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H21ClN4O6/c1-18-3-2-4-21(15-18)27(35)32-24-11-7-19(8-12-24)28(36)33-31-17-22-16-25(34(38)39)13-14-26(22)40-29(37)20-5-9-23(30)10-6-20/h2-17H,1H3,(H,32,35)(H,33,36)/b31-17+.

What are the key properties of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?

[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate has a molecular weight of 556.96 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate is sourced from PubChem (CID 126233386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).